N2-(2,5-difluorobenzyl)-N4-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

ID: ALA5174615

Chembl Id: CHEMBL5174615

PubChem CID: 168272016

Max Phase: Preclinical

Molecular Formula: C19H16F2N6

Molecular Weight: 366.38

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(NCc3cc(F)ccc3F)nc3ccccc23)n[nH]1

Standard InChI:  InChI=1S/C19H16F2N6/c1-11-8-17(27-26-11)24-18-14-4-2-3-5-16(14)23-19(25-18)22-10-12-9-13(20)6-7-15(12)21/h2-9H,10H2,1H3,(H3,22,23,24,25,26,27)

Standard InChI Key:  WRZKZMHISIDZRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174615

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.38

Molecular Weight (Monoisotopic): 366.1405

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 78.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.97

CX Basic pKa: 5.44

CX LogP: 4.72

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.99

References

1. Wu T, Qin Q, Lv R, Liu N, Yin W, Hao C, Sun Y, Zhang C, Sun Y, Zhao D, Cheng M..  (2022)  Discovery of quinazoline derivatives CZw-124 as a pan-TRK inhibitor with potent anticancer effects in vitro and in vivo.,  238  [PMID:35617855] [10.1016/j.ejmech.2022.114451]

Source

Source(1):

• Scientific Literature